(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)-1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Systemtic Name: (2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)-1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one Openeye Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one CAS Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1-propanone IUPAC Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one Traditional Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one Formula: C20H23N3O4 MolecularWeight: 369.41432

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])N)C)O

InChI

InChI=1S/C20H23N3O4/c1-12-7-17(24)8-13(2)18(12)10-19(21)20(25)22-6-5-14-3-4-16(23(26)27)9-15(14)11-22/h3-4,7-9,19,24H,5-6,10-11,21H2,1-2H3/t19-/m0/s1